1-((4-tert-butylbenzyl)(cyclopropyl)amino)-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

ID: ALA4520928

Chembl Id: CHEMBL4520928

PubChem CID: 90937453

Max Phase: Preclinical

Molecular Formula: C25H30F2N4O

Molecular Weight: 440.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(CN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)cc1

Standard InChI:  InChI=1S/C25H30F2N4O/c1-24(2,3)19-6-4-18(5-7-19)13-30(21-9-10-21)14-25(32,15-31-17-28-16-29-31)22-11-8-20(26)12-23(22)27/h4-8,11-12,16-17,21,32H,9-10,13-15H2,1-3H3

Standard InChI Key:  OGFWEVSVOUSHBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4520928

   1-[(4-Tert-butylphenyl)methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.54

Molecular Weight (Monoisotopic): 440.2388

AlogP: 4.41

#Rotatable Bonds: 8

Polar Surface Area: 54.18

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.84

CX Basic pKa: 8.67

CX LogP: 4.77

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.42

References

1. Emami S, Ghobadi E, Saednia S, Hashemi SM..  (2019)  Current advances of triazole alcohols derived from fluconazole: Design, in vitro and in silico studies.,  170  [PMID:30897396] [10.1016/j.ejmech.2019.03.020]

Source

Source(1):

• Scientific Literature